REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fgp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETVEScLAKP HTENSFTNVW KDDKTLDRYA NYEGcLWNAT GVVVcTGDET DATA SEQUENCE QcYGTWVPIG LAIPENAAAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 4.336 4.350 -0.024 0.000 0.000 1 E C 0.000 176.578 176.600 -0.037 0.000 0.000 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.000 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.000 2 T N 5.749 120.280 114.554 -0.039 0.000 3.185 2 T HA 0.086 4.415 4.350 -0.034 0.000 0.287 2 T C 0.700 175.368 174.700 -0.054 0.000 1.051 2 T CA -0.253 61.824 62.100 -0.039 0.000 1.051 2 T CB -0.500 68.348 68.868 -0.033 0.000 1.034 2 T HN 0.560 8.778 8.240 -0.037 0.000 0.685 3 V N 6.958 126.839 119.914 -0.056 0.000 2.527 3 V HA -0.510 3.555 4.120 -0.091 0.000 0.255 3 V C 0.843 176.898 176.094 -0.064 0.000 1.081 3 V CA 2.659 64.917 62.300 -0.070 0.000 1.092 3 V CB 0.260 32.047 31.823 -0.060 0.000 0.673 3 V HN -0.156 8.005 8.190 -0.049 0.000 0.470 4 E N -1.228 118.946 120.200 -0.044 0.000 2.072 4 E HA -0.299 4.037 4.350 -0.022 0.000 0.191 4 E C 1.963 178.543 176.600 -0.033 0.000 0.985 4 E CA 3.495 59.877 56.400 -0.030 0.000 0.801 4 E CB -0.281 29.407 29.700 -0.020 0.000 0.750 4 E HN 0.340 8.635 8.360 -0.040 0.041 0.452 5 S N 1.032 116.706 115.700 -0.043 0.000 2.362 5 S HA -0.225 4.229 4.470 -0.027 0.000 0.221 5 S C 2.010 176.556 174.600 -0.090 0.000 1.032 5 S CA 3.070 61.242 58.200 -0.046 0.000 0.973 5 S CB 0.084 63.261 63.200 -0.039 0.000 0.849 5 S HN -0.335 7.861 8.310 -0.044 0.088 0.465 6 c N 0.465 118.988 118.600 -0.129 0.000 2.398 6 c HA -0.239 4.167 4.570 -0.274 0.000 0.282 6 c C 0.869 174.774 174.090 -0.308 0.000 1.275 6 c CA 3.559 59.742 56.329 -0.243 0.000 1.797 6 c CB -1.776 40.596 42.510 -0.229 0.000 1.991 6 c HN -0.280 7.887 8.230 -0.104 0.000 0.505 7 L N -3.957 117.157 121.223 -0.181 0.000 2.408 7 L HA 0.018 4.169 4.340 -0.315 0.000 0.215 7 L C 0.741 177.634 176.870 0.038 0.000 1.081 7 L CA 0.796 55.550 54.840 -0.143 0.000 0.840 7 L CB 0.268 42.296 42.059 -0.052 0.000 1.002 7 L HN -0.674 7.343 8.230 -0.122 0.140 0.468 8 A N -2.523 120.310 122.820 0.021 0.000 2.172 8 A HA -0.176 4.199 4.320 0.091 0.000 0.216 8 A C 0.542 178.180 177.584 0.091 0.000 1.154 8 A CA 1.014 53.089 52.037 0.063 0.000 0.701 8 A CB 0.020 19.033 19.000 0.021 0.000 0.789 8 A HN -0.410 7.505 8.150 -0.028 0.218 0.465 9 K N -0.879 119.544 120.400 0.039 0.000 2.256 9 K HA -0.162 4.215 4.320 0.095 0.000 0.255 9 K C -1.507 175.228 176.600 0.226 0.000 1.012 9 K CA 0.062 56.397 56.287 0.079 0.000 0.841 9 K CB -0.631 31.774 32.500 -0.158 0.000 1.025 9 K HN -0.751 7.394 8.250 -0.052 0.073 0.527 10 P HA -0.065 4.476 4.420 0.202 0.000 0.242 10 P C -1.186 176.346 177.300 0.385 0.000 1.197 10 P CA 0.322 63.591 63.100 0.281 0.000 0.765 10 P CB 0.407 32.261 31.700 0.257 0.000 0.936 11 H N -4.090 115.106 119.070 0.210 0.000 3.194 11 H HA -0.284 4.341 4.556 0.114 0.000 0.347 11 H C -0.399 175.099 175.328 0.283 0.000 1.106 11 H CA 0.540 56.696 56.048 0.179 0.000 1.110 11 H CB -1.095 28.723 29.762 0.093 0.000 1.586 11 H HN 0.091 8.485 8.280 0.352 0.097 0.391 12 T N -1.788 113.083 114.554 0.528 0.000 13.163 12 T HA -0.399 4.515 4.350 0.646 -0.175 0.413 12 T C -0.002 174.906 174.700 0.348 0.000 1.487 12 T CA 3.028 65.408 62.100 0.467 0.000 2.430 12 T CB -0.365 68.636 68.868 0.223 0.000 2.746 12 T HN 0.310 8.959 8.240 0.682 0.000 0.581 13 E N 5.065 125.413 120.200 0.246 0.000 2.877 13 E HA -0.363 4.032 4.350 0.075 0.000 0.230 13 E C -0.971 175.685 176.600 0.094 0.000 1.126 13 E CA 1.790 58.277 56.400 0.145 0.000 0.946 13 E CB -0.958 28.834 29.700 0.152 0.000 0.965 13 E HN -0.187 8.268 8.360 0.256 0.059 0.529 14 N N 4.004 122.711 118.700 0.011 0.000 3.189 14 N HA 0.058 4.816 4.740 0.031 0.000 0.363 14 N C -3.063 172.322 175.510 -0.209 0.000 1.289 14 N CA 0.327 53.301 53.050 -0.127 0.000 0.849 14 N CB 1.957 40.117 38.487 -0.546 0.000 2.066 14 N HN -0.041 8.333 8.380 -0.010 0.000 0.377 15 S N -2.224 113.147 115.700 -0.549 0.000 2.636 15 S HA 0.174 3.488 4.470 -1.926 0.000 0.266 15 S C -2.210 171.880 174.600 -0.850 0.000 1.116 15 S CA 0.117 57.816 58.200 -0.834 0.000 0.893 15 S CB 1.934 65.177 63.200 0.073 0.000 1.171 15 S HN 0.018 7.958 8.310 -0.617 0.000 0.482 16 F N -2.117 117.251 119.950 -0.970 0.000 2.799 16 F HA 0.129 4.295 4.527 -0.601 0.000 0.316 16 F C -2.597 172.943 175.800 -0.434 0.000 1.155 16 F CA 0.577 58.144 58.000 -0.722 0.000 0.916 16 F CB 3.095 41.596 39.000 -0.830 0.000 1.294 16 F HN 0.037 7.923 8.300 -0.690 0.000 0.447 17 T N 0.510 114.621 114.554 -0.738 0.000 2.942 17 T HA 0.163 4.469 4.350 -0.073 0.000 0.289 17 T C -0.414 174.316 174.700 0.049 0.000 1.044 17 T CA -1.467 60.482 62.100 -0.252 0.000 1.023 17 T CB 2.345 71.017 68.868 -0.326 0.000 1.123 17 T HN -0.044 7.007 8.240 -1.982 0.000 0.512 18 N N -0.013 118.755 118.700 0.113 0.000 2.800 18 N HA -0.399 4.425 4.740 0.151 0.007 0.250 18 N C 0.119 175.825 175.510 0.327 0.000 1.078 18 N CA 1.642 54.814 53.050 0.204 0.000 0.804 18 N CB -0.171 38.441 38.487 0.208 0.000 1.135 18 N HN -0.293 8.051 8.380 0.066 0.075 0.565 19 V N -3.452 116.669 119.914 0.344 0.000 3.230 19 V HA -0.367 3.989 4.120 0.394 0.000 0.302 19 V C -0.187 176.139 176.094 0.386 0.000 1.158 19 V CA 2.108 64.629 62.300 0.367 0.000 1.279 19 V CB -0.221 31.822 31.823 0.366 0.000 0.983 19 V HN -0.281 8.025 8.190 0.286 0.056 0.506 20 W N 5.179 126.594 121.300 0.192 0.000 3.349 20 W HA 0.470 5.210 4.660 0.134 0.000 0.325 20 W C -2.533 174.100 176.519 0.191 0.000 1.198 20 W CA -1.840 55.599 57.345 0.157 0.000 0.985 20 W CB 3.067 32.598 29.460 0.119 0.000 1.556 20 W HN -0.026 8.374 8.180 0.367 0.000 0.610 21 K N 1.137 121.437 120.400 -0.168 0.000 2.652 21 K HA 0.170 4.300 4.320 -0.524 -0.124 0.249 21 K C -2.313 174.381 176.600 0.157 0.000 0.986 21 K CA -0.478 55.665 56.287 -0.240 0.000 0.867 21 K CB 2.855 35.332 32.500 -0.038 0.000 1.201 21 K HN -0.096 8.457 8.250 0.505 0.000 0.450 22 D N 6.569 127.119 120.400 0.251 0.000 2.277 22 D HA 0.065 5.004 4.640 0.499 0.000 0.249 22 D C -0.628 175.808 176.300 0.227 0.000 1.134 22 D CA 0.546 54.814 54.000 0.447 0.000 0.863 22 D CB 2.481 43.584 40.800 0.505 0.000 1.143 22 D HN -0.209 8.200 8.370 0.064 0.000 0.458 23 D N 5.491 125.996 120.400 0.175 0.000 2.277 23 D HA -0.094 4.608 4.640 0.102 0.000 0.208 23 D C 0.931 177.288 176.300 0.096 0.000 0.962 23 D CA 2.001 56.069 54.000 0.112 0.000 0.865 23 D CB 0.552 41.405 40.800 0.088 0.000 0.939 23 D HN 0.486 8.969 8.370 0.188 0.000 0.510 24 K N -1.519 118.941 120.400 0.101 0.000 2.005 24 K HA -0.102 4.252 4.320 0.057 0.000 0.206 24 K C 1.586 178.226 176.600 0.066 0.000 1.044 24 K CA 2.131 58.459 56.287 0.068 0.000 0.942 24 K CB 0.162 32.694 32.500 0.054 0.000 0.727 24 K HN -0.707 7.762 8.250 0.127 -0.142 0.439 25 T N -3.845 110.747 114.554 0.062 0.000 2.881 25 T HA -0.318 4.225 4.350 0.000 -0.193 0.270 25 T C 0.565 175.354 174.700 0.148 0.000 1.068 25 T CA 1.594 63.708 62.100 0.022 0.000 1.131 25 T CB 0.623 69.334 68.868 -0.261 0.000 0.871 25 T HN -0.338 8.101 8.240 0.084 -0.149 0.479 26 L N -0.203 121.121 121.223 0.169 0.000 3.385 26 L HA -0.411 3.993 4.340 0.106 0.000 0.550 26 L C -1.826 175.143 176.870 0.165 0.000 1.326 26 L CA 0.871 55.794 54.840 0.138 0.000 0.932 26 L CB -1.165 40.948 42.059 0.091 0.000 1.684 26 L HN -0.231 7.891 8.230 0.158 0.202 0.848 27 D N -3.808 116.720 120.400 0.212 0.000 2.940 27 D HA 0.074 4.634 4.640 -0.132 0.000 0.304 27 D C -2.592 173.500 176.300 -0.347 0.000 1.255 27 D CA -0.191 53.765 54.000 -0.075 0.000 0.734 27 D CB 2.978 43.665 40.800 -0.189 0.000 1.261 27 D HN -0.572 7.952 8.370 0.257 0.000 0.436 28 R N -1.194 118.885 120.500 -0.702 0.000 2.459 28 R HA 0.226 4.280 4.340 -0.477 0.000 0.281 28 R C -0.363 175.250 176.300 -1.145 0.000 1.050 28 R CA -0.395 55.300 56.100 -0.674 0.000 1.055 28 R CB 1.698 31.699 30.300 -0.498 0.000 1.045 28 R HN -0.269 7.610 8.270 -0.651 0.000 0.495 29 Y N 1.513 121.438 120.300 -0.626 0.000 2.552 29 Y HA 0.222 4.891 4.550 -0.100 -0.180 0.337 29 Y C -2.184 173.498 175.900 -0.364 0.000 1.094 29 Y CA -0.687 57.039 58.100 -0.623 0.000 1.028 29 Y CB 5.301 42.956 38.460 -1.342 0.000 1.321 29 Y HN 0.074 7.950 8.280 -0.674 0.000 0.456 30 A N 0.234 123.196 122.820 0.237 0.000 2.291 30 A HA 0.374 4.729 4.320 0.059 0.000 0.311 30 A C -1.942 175.625 177.584 -0.028 0.000 1.224 30 A CA -1.543 50.491 52.037 -0.005 0.000 0.821 30 A CB 2.368 21.125 19.000 -0.405 0.000 1.172 30 A HN 0.062 8.350 8.150 0.403 0.104 0.494 31 N N 6.050 124.670 118.700 -0.132 0.000 2.421 31 N HA -0.089 4.722 4.740 0.118 0.000 0.260 31 N C -0.590 174.623 175.510 -0.495 0.000 1.173 31 N CA -0.337 52.627 53.050 -0.143 0.000 0.960 31 N CB -0.337 38.076 38.487 -0.124 0.000 1.273 31 N HN 0.554 8.917 8.380 -0.028 0.000 0.497 32 Y N 7.866 128.036 120.300 -0.216 0.000 2.994 32 Y HA -0.109 4.424 4.550 -0.028 0.000 0.393 32 Y C -0.884 175.082 175.900 0.110 0.000 1.118 32 Y CA -2.285 55.822 58.100 0.011 0.000 1.906 32 Y CB -0.775 37.926 38.460 0.402 0.000 1.925 32 Y HN 0.267 8.690 8.280 0.238 0.000 0.446 33 E N 1.521 121.875 120.200 0.257 0.000 2.401 33 E HA -0.435 4.032 4.350 0.112 -0.050 0.272 33 E C -0.257 176.442 176.600 0.165 0.000 1.895 33 E CA 1.298 57.816 56.400 0.196 0.000 0.997 33 E CB -1.977 27.863 29.700 0.234 0.000 0.834 33 E HN 0.049 8.540 8.360 0.105 -0.068 0.334 34 G N -0.880 107.974 108.800 0.089 0.000 2.336 34 G HA2 -0.441 3.531 3.960 0.021 0.000 0.233 34 G HA3 -0.441 3.547 3.960 0.047 0.000 0.233 34 G C -1.441 173.476 174.900 0.028 0.000 1.053 34 G CA -0.191 44.937 45.100 0.046 0.000 0.625 34 G HN 0.400 8.728 8.290 0.063 0.000 0.511 35 c N 1.017 119.665 118.600 0.079 0.000 2.562 35 c HA 0.798 5.313 4.570 -0.078 0.008 0.332 35 c C -1.807 172.329 174.090 0.076 0.000 1.201 35 c CA -0.826 55.505 56.329 0.004 0.000 1.803 35 c CB 3.000 45.492 42.510 -0.029 0.000 2.328 35 c HN -0.459 7.651 8.230 0.168 0.220 0.500 36 L N 2.604 123.796 121.223 -0.050 0.000 2.446 36 L HA 0.698 5.408 4.340 0.311 -0.183 0.268 36 L C -2.233 174.684 176.870 0.078 0.000 0.975 36 L CA -1.016 53.913 54.840 0.147 0.000 0.848 36 L CB 2.721 44.882 42.059 0.171 0.000 1.225 36 L HN 0.362 8.460 8.230 -0.220 0.000 0.410 37 W N 5.770 127.191 121.300 0.201 0.000 2.260 37 W HA 0.148 5.003 4.660 0.166 -0.096 0.366 37 W C -1.389 175.294 176.519 0.275 0.000 1.315 37 W CA -1.396 56.085 57.345 0.226 0.000 1.458 37 W CB 1.766 31.381 29.460 0.259 0.000 1.255 37 W HN 0.172 8.813 8.180 0.769 0.000 0.671 38 N N -1.416 117.516 118.700 0.387 0.000 2.454 38 N HA 0.374 5.047 4.740 -0.459 -0.208 0.291 38 N C -2.148 173.201 175.510 -0.269 0.000 1.079 38 N CA -0.683 52.273 53.050 -0.156 0.000 0.893 38 N CB 3.299 41.654 38.487 -0.221 0.000 1.512 38 N HN 0.065 8.550 8.380 0.459 0.171 0.497 39 A N 4.417 126.906 122.820 -0.553 0.000 2.303 39 A HA 0.833 4.882 4.320 -0.871 -0.251 0.317 39 A C -0.925 176.299 177.584 -0.600 0.000 1.149 39 A CA -2.074 49.446 52.037 -0.861 0.000 0.822 39 A CB 2.981 21.088 19.000 -1.487 0.000 1.131 39 A HN 0.076 7.741 8.150 -0.585 0.133 0.493 40 T N 2.224 116.489 114.554 -0.480 0.000 3.555 40 T HA 0.221 4.387 4.350 -0.307 0.000 0.201 40 T C 0.929 175.460 174.700 -0.281 0.000 0.850 40 T CA 0.054 61.962 62.100 -0.321 0.000 1.646 40 T CB 0.931 69.662 68.868 -0.229 0.000 1.774 40 T HN 0.197 8.126 8.240 -0.518 0.000 0.447 41 G N 0.030 108.688 108.800 -0.236 0.000 2.472 41 G HA2 0.175 4.028 3.960 -0.178 0.000 0.199 41 G HA3 0.175 4.052 3.960 -0.139 0.000 0.199 41 G C -0.662 174.126 174.900 -0.186 0.000 1.547 41 G CA -0.387 44.603 45.100 -0.182 0.000 0.701 41 G HN 0.186 8.340 8.290 -0.227 0.000 0.623 42 V N 4.249 124.068 119.914 -0.158 0.000 2.529 42 V HA -0.211 3.851 4.120 -0.095 0.000 0.249 42 V C -1.370 174.611 176.094 -0.189 0.000 1.021 42 V CA 0.721 62.942 62.300 -0.132 0.000 1.203 42 V CB -0.905 30.858 31.823 -0.101 0.000 1.136 42 V HN 0.005 8.109 8.190 -0.142 0.000 0.474 43 V N 6.775 126.586 119.914 -0.171 0.000 2.509 43 V HA 0.250 4.360 4.120 -0.219 -0.122 0.289 43 V C -0.988 175.091 176.094 -0.025 0.000 1.026 43 V CA -2.794 59.388 62.300 -0.197 0.000 0.872 43 V CB 2.607 34.190 31.823 -0.401 0.000 1.017 43 V HN -0.213 7.901 8.190 -0.129 -0.000 0.436 44 V N 7.159 127.128 119.914 0.091 0.000 2.506 44 V HA -0.260 3.908 4.120 0.079 0.000 0.296 44 V C -0.660 175.516 176.094 0.137 0.000 1.004 44 V CA 1.020 63.399 62.300 0.131 0.000 1.150 44 V CB -0.149 31.801 31.823 0.212 0.000 0.911 44 V HN -0.067 8.200 8.190 0.128 0.000 0.476 45 c N 7.745 126.396 118.600 0.085 0.000 2.507 45 c HA 0.256 5.071 4.570 0.132 -0.166 0.319 45 c C -0.736 173.393 174.090 0.066 0.000 1.208 45 c CA -1.234 55.149 56.329 0.090 0.000 1.619 45 c CB 2.594 45.141 42.510 0.062 0.000 2.230 45 c HN 0.245 8.509 8.230 0.057 0.000 0.492 46 T N 3.318 117.911 114.554 0.066 0.000 2.900 46 T HA 0.201 4.572 4.350 0.035 0.000 0.303 46 T C -1.095 173.629 174.700 0.040 0.000 1.142 46 T CA -0.783 61.342 62.100 0.042 0.000 1.007 46 T CB 2.856 71.743 68.868 0.032 0.000 1.156 46 T HN 0.820 9.109 8.240 0.082 0.000 0.490 47 G N 7.353 116.171 108.800 0.029 0.000 2.368 47 G HA2 -0.273 3.700 3.960 0.022 0.000 0.290 47 G HA3 -0.273 3.703 3.960 0.027 0.000 0.290 47 G C -0.586 174.336 174.900 0.037 0.000 1.098 47 G CA 0.541 45.658 45.100 0.028 0.000 1.073 47 G HN 0.409 8.714 8.290 0.024 0.000 0.511 48 D N -2.033 118.387 120.400 0.034 0.000 3.079 48 D HA -0.402 4.257 4.640 0.031 0.000 0.214 48 D C -0.492 175.837 176.300 0.048 0.000 1.145 48 D CA 1.182 55.205 54.000 0.038 0.000 0.958 48 D CB -0.993 39.831 40.800 0.040 0.000 1.117 48 D HN 0.364 8.751 8.370 0.028 0.000 0.416 49 E N -8.166 112.066 120.200 0.054 0.000 3.057 49 E HA -0.379 4.086 4.350 0.075 -0.070 0.296 49 E C -1.114 175.545 176.600 0.098 0.000 0.943 49 E CA 1.032 57.474 56.400 0.070 0.000 0.965 49 E CB -2.068 27.664 29.700 0.053 0.000 1.485 49 E HN 0.094 8.378 8.360 0.048 0.105 0.417 50 T N -1.911 112.698 114.554 0.091 0.000 2.942 50 T HA -0.149 4.281 4.350 0.133 0.000 0.265 50 T C -1.006 173.769 174.700 0.125 0.000 1.062 50 T CA 2.211 64.377 62.100 0.111 0.000 1.139 50 T CB 1.190 70.108 68.868 0.083 0.000 0.883 50 T HN -0.313 7.831 8.240 0.072 0.138 0.468 51 Q N -1.675 118.184 119.800 0.098 0.000 2.337 51 Q HA 0.310 4.761 4.340 0.089 -0.058 0.266 51 Q C -1.644 174.443 176.000 0.145 0.000 1.023 51 Q CA -1.138 54.715 55.803 0.084 0.000 0.829 51 Q CB 3.120 31.865 28.738 0.011 0.000 1.306 51 Q HN -0.637 7.682 8.270 0.083 0.000 0.449 52 c N 0.179 118.913 118.600 0.223 0.000 3.332 52 c HA 1.062 5.921 4.570 0.264 -0.131 0.329 52 c C -2.068 172.353 174.090 0.552 0.000 1.434 52 c CA -1.145 55.408 56.329 0.373 0.000 1.314 52 c CB 4.676 47.458 42.510 0.452 0.000 1.664 52 c HN 0.426 8.755 8.230 0.166 0.000 0.457 53 Y N -0.392 120.184 120.300 0.460 0.000 2.655 53 Y HA 0.208 5.152 4.550 0.657 0.000 0.336 53 Y C -2.651 173.525 175.900 0.459 0.000 1.154 53 Y CA -0.968 57.433 58.100 0.502 0.000 1.055 53 Y CB 3.638 42.207 38.460 0.180 0.000 1.295 53 Y HN 0.452 9.035 8.280 0.504 0.000 0.465 54 G N 0.359 108.507 108.800 -1.087 0.000 2.217 54 G HA2 -0.189 3.140 3.960 -1.051 0.000 0.126 54 G HA3 -0.189 3.481 3.960 -0.483 0.000 0.126 54 G C -2.650 171.939 174.900 -0.518 0.000 1.293 54 G CA 0.277 44.865 45.100 -0.854 0.000 1.219 54 G HN -0.098 7.185 8.290 -1.678 0.000 0.477 55 T N 0.711 114.978 114.554 -0.477 0.000 2.749 55 T HA 0.344 4.729 4.350 -0.027 -0.052 0.287 55 T C -1.042 173.400 174.700 -0.430 0.000 0.970 55 T CA -1.606 60.347 62.100 -0.246 0.000 0.980 55 T CB 0.641 69.409 68.868 -0.166 0.000 0.924 55 T HN -0.103 7.818 8.240 -0.532 0.000 0.456 56 W N 5.628 126.924 121.300 -0.007 0.000 2.165 56 W HA 0.388 5.153 4.660 -0.015 -0.115 0.288 56 W C -0.577 176.093 176.519 0.251 0.000 0.900 56 W CA -2.025 55.379 57.345 0.099 0.000 1.914 56 W CB -0.043 29.507 29.460 0.150 0.000 2.091 56 W HN 0.061 8.340 8.180 0.443 0.168 0.399 57 V N -0.656 119.380 119.914 0.203 0.000 2.726 57 V HA -0.114 4.120 4.120 0.074 -0.069 0.304 57 V C -1.457 174.651 176.094 0.023 0.000 1.115 57 V CA -2.264 60.084 62.300 0.081 0.000 1.264 57 V CB -0.704 31.117 31.823 -0.003 0.000 0.867 57 V HN -0.193 8.030 8.190 0.055 0.000 0.498 58 P HA 0.152 4.441 4.420 -0.461 -0.145 0.280 58 P C -1.078 176.053 177.300 -0.282 0.000 1.244 58 P CA -0.170 62.654 63.100 -0.461 0.000 0.784 58 P CB 1.283 32.506 31.700 -0.795 0.000 0.913 59 I N -4.833 115.637 120.570 -0.167 0.000 5.251 59 I HA 0.411 4.523 4.170 -0.096 0.000 0.340 59 I C -1.368 174.713 176.117 -0.060 0.000 1.201 59 I CA -0.421 60.837 61.300 -0.070 0.000 1.500 59 I CB 1.838 39.866 38.000 0.047 0.000 1.636 59 I HN 0.374 8.480 8.210 -0.174 0.000 0.561 60 G N -1.334 107.436 108.800 -0.050 0.000 2.658 60 G HA2 0.491 4.417 3.960 -0.058 0.000 0.292 60 G HA3 0.491 4.562 3.960 -0.024 -0.125 0.292 60 G C -1.299 173.565 174.900 -0.058 0.000 1.320 60 G CA -1.422 43.650 45.100 -0.046 0.000 0.933 60 G HN -0.664 7.607 8.290 -0.033 0.000 0.476 61 L N -1.122 120.070 121.223 -0.051 0.000 2.217 61 L HA -0.017 4.357 4.340 -0.066 -0.073 0.211 61 L C -0.407 176.455 176.870 -0.012 0.000 1.107 61 L CA 1.348 56.160 54.840 -0.046 0.000 0.783 61 L CB 0.493 42.526 42.059 -0.043 0.000 0.919 61 L HN 0.437 8.637 8.230 -0.050 0.000 0.442 62 A N -6.968 115.851 122.820 -0.001 0.000 2.186 62 A HA -0.022 4.463 4.320 0.078 -0.118 0.227 62 A C -1.373 176.184 177.584 -0.046 0.000 2.718 62 A CA 0.026 52.068 52.037 0.009 0.000 1.903 62 A CB 0.745 19.726 19.000 -0.031 0.000 0.415 62 A HN -0.642 7.477 8.150 -0.012 0.024 0.826 63 I N -6.295 114.293 120.570 0.030 0.000 5.193 63 I HA 0.032 4.224 4.170 0.037 0.000 0.327 63 I C -2.692 173.401 176.117 -0.041 0.000 0.665 63 I CA 0.926 62.211 61.300 -0.025 0.000 1.654 63 I CB -0.541 37.357 38.000 -0.169 0.000 3.083 63 I HN -0.346 7.908 8.210 0.074 0.000 0.988 64 P HA 0.172 4.532 4.420 -0.100 0.000 0.275 64 P C -0.460 176.733 177.300 -0.178 0.000 1.228 64 P CA -0.513 62.525 63.100 -0.104 0.000 0.786 64 P CB 0.164 31.823 31.700 -0.068 0.000 0.927 65 E N 3.294 123.389 120.200 -0.175 0.000 4.068 65 E HA -0.266 3.886 4.350 -0.329 0.000 0.355 65 E C -0.345 176.287 176.600 0.054 0.000 1.511 65 E CA 0.544 56.880 56.400 -0.107 0.000 1.957 65 E CB 0.814 30.522 29.700 0.013 0.000 1.345 65 E HN 0.096 8.384 8.360 -0.120 0.000 0.796 66 N N 0.137 118.914 118.700 0.128 0.000 2.368 66 N HA -0.159 4.623 4.740 0.070 0.000 0.176 66 N C 0.929 176.475 175.510 0.060 0.000 1.021 66 N CA 1.563 54.666 53.050 0.088 0.000 0.888 66 N CB -0.215 38.328 38.487 0.092 0.000 0.995 66 N HN 0.280 8.765 8.380 0.175 0.000 0.437 67 A N -1.038 121.823 122.820 0.069 0.000 2.178 67 A HA -0.102 4.271 4.320 0.088 0.000 0.218 67 A C -1.470 176.155 177.584 0.070 0.000 1.157 67 A CA 0.889 52.976 52.037 0.084 0.000 0.689 67 A CB -0.099 18.958 19.000 0.095 0.000 0.787 67 A HN -0.047 8.150 8.150 0.077 0.000 0.465 68 A N -6.246 116.586 122.820 0.019 0.000 3.091 68 A HA -0.329 3.964 4.320 -0.043 0.000 0.271 68 A C -1.011 176.531 177.584 -0.070 0.000 1.400 68 A CA 0.008 52.022 52.037 -0.040 0.000 0.757 68 A CB -2.183 16.777 19.000 -0.067 0.000 1.032 68 A HN -0.630 7.464 8.150 0.023 0.070 0.519 69 A N -3.917 118.887 122.820 -0.027 0.000 2.312 69 A HA -0.420 4.039 4.320 0.004 -0.136 0.286 69 A C -0.965 176.618 177.584 -0.001 0.000 1.425 69 A CA 0.889 52.914 52.037 -0.020 0.000 0.748 69 A CB -1.275 17.694 19.000 -0.051 0.000 1.126 69 A HN -0.137 8.130 8.150 -0.013 -0.125 0.368 70 H N 0.000 119.068 119.070 -0.003 0.000 2.539 70 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 70 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 70 H CB 0.000 29.763 29.762 0.002 0.000 1.292 70 H HN 0.000 8.365 8.280 0.141 0.000 0.496